4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

C16H15N5O2S — CID 135651117

IUPAC4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)ccc1O
InChIInChI=1S/C16H15N5O2S/c1-2-23-14-9-11(6-7-13(14)22)10-18-21-15(19-20-16(21)24)12-5-3-4-8-17-12/h3-10,22H,2H2,1H3,(H,20,24)/b18-10+
InChIKeyAIRMVKWKDYOSMK-VCHYOVAHSA-N
MW341.40 g/mol
LogP2.99
Rot. Bonds5

About 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 135651117) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID135651117
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)ccc1O
InChIInChI=1S/C16H15N5O2S/c1-2-23-14-9-11(6-7-13(14)22)10-18-21-15(19-20-16(21)24)12-5-3-4-8-17-12/h3-10,22H,2H2,1H3,(H,20,24)/b18-10+
InChIKeyAIRMVKWKDYOSMK-VCHYOVAHSA-N
XLogP2.99
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 135651117) is 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)ccc1O.
What is the InChIKey of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AIRMVKWKDYOSMK-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-2-23-14-9-11(6-7-13(14)22)10-18-21-15(19-20-16(21)24)12-5-3-4-8-17-12/h3-10,22H,2H2,1H3,(H,20,24)/b18-10+.
What are the key properties of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 341.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135651117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).